Detailed information for compound 269807

Basic information

Technical information
  • TDR Targets ID: 269807
  • Name: 5,6-dimethyl-1H-benzimidazole
  • MW: 146.189 | Formula: C9H10N2
  • H donors: 1 H acceptors: 1 LogP: 2.22 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc2[nH]cnc2cc1C
  • InChi: 1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
  • InChiKey: LJUQGASMPRMWIW-UHFFFAOYSA-N  

Network

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Synonyms

  • 5,6-dimethylbenzimidazole
  • 582-60-5
  • 5-23-06-00454 (Beilstein Handbook Reference)
  • AI3-52806
  • BRN 0116595
  • EINECS 209-488-1
  • NSC 68316
  • 1H-Benzimidazole, 5,6-dimethyl-
  • Benzimidazole, 5,6-dimethyl-
  • Dimedazol
  • Dimedazole
  • Dimesol
  • Dimezol
  • Dimezol base
  • NSC68316
  • D147206_ALDRICH
  • SBB004105
  • C03114
  • DIMETHYLBENZIMIDAZOLE
  • CHEBI:15890
  • ARONIS001284
  • ZINC00388593
  • 39580_FLUKA

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni serine/threonine protein kinase 0.3763 0.8914 0.8914
Schistosoma mansoni serine/threonine protein kinase 0.4106 1 1
Loa Loa (eye worm) hypothetical protein 0.2244 0.4102 0.4102
Echinococcus granulosus protein kinase c epsilon type 0.4106 1 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.3763 0.8914 0.8914
Trichomonas vaginalis AGC family protein kinase 0.0949 0.0001 0.5
Echinococcus multilocularis protein kinase c epsilon type 0.4106 1 1
Echinococcus granulosus RNA directed DNA polymerase 0.2042 0.3464 0.3463
Brugia malayi Hr1 repeat family protein 0.0949 0.0001 0.0001
Echinococcus multilocularis serine threonine protein kinase 0.31 0.6813 0.6812
Trichomonas vaginalis AGC family protein kinase 0.0949 0.0001 0.5
Brugia malayi p70 ribosomal S6 kinase beta 0.0949 0.0001 0.0001
Trichomonas vaginalis AGC family protein kinase 0.0949 0.0001 0.5
Loa Loa (eye worm) hypothetical protein 0.2706 0.5565 0.5565
Echinococcus multilocularis serine:threonine protein kinase N2 0.3334 0.7555 0.7555
Toxoplasma gondii AGC kinase 0.0949 0.0001 0.5
Trichomonas vaginalis AGC family protein kinase 0.0949 0.0001 0.5
Trichomonas vaginalis AGC family protein kinase 0.0949 0.0001 0.5
Trichomonas vaginalis AGC family protein kinase 0.0949 0.0001 0.5
Loa Loa (eye worm) hypothetical protein 0.3193 0.7107 0.7107
Entamoeba histolytica PH domain containing protein kinase, putative 0.2416 0.4647 1
Trichomonas vaginalis AGC family protein kinase 0.0949 0.0001 0.5
Onchocerca volvulus 0.2244 0.4102 0.5
Echinococcus granulosus Protein kinase C brain isozyme 0.3763 0.8914 0.8914
Trichomonas vaginalis AGC family protein kinase 0.0949 0.0001 0.5
Loa Loa (eye worm) hypothetical protein 0.2244 0.4102 0.4102
Brugia malayi Protein kinase domain containing protein 0.0949 0.0001 0.0001
Echinococcus granulosus protein kinase c iota type 0.1867 0.2908 0.2907
Trichomonas vaginalis AGC family protein kinase 0.0949 0.0001 0.5
Loa Loa (eye worm) hypothetical protein 0.2042 0.3464 0.3463
Loa Loa (eye worm) hypothetical protein 0.2907 0.6203 0.6203
Echinococcus granulosus protein kinase C gamma type 0.31 0.6813 0.6812
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.2042 0.3464 0.3463
Echinococcus multilocularis protein kinase c iota type 0.1867 0.2908 0.2907
Brugia malayi Protein kinase domain containing protein 0.0949 0.0001 0.0001
Echinococcus granulosus serine:threonine protein kinase N2 0.2416 0.4647 0.4647
Trichomonas vaginalis AGC family protein kinase 0.0949 0.0001 0.5
Schistosoma mansoni atypical protein kinase C 0.1885 0.2967 0.2967
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.4106 1 1
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0967 0.0059 0.0058
Schistosoma mansoni serine/threonine protein kinase 0.3763 0.8914 0.8914
Trichomonas vaginalis AGC family protein kinase 0.0949 0.0001 0.5
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.2181 0.3905 0.3904
Trypanosoma brucei rac serine-threonine kinase, putative 0.0949 0.0001 0.5
Loa Loa (eye worm) hypothetical protein 0.2244 0.4102 0.4102
Brugia malayi Protein kinase c protein 2 0.2845 0.6006 0.6006
Echinococcus multilocularis RNA directed DNA polymerase 0.2042 0.3464 0.3463
Brugia malayi Protein kinase domain containing protein 0.0949 0.0001 0.0001

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of mouse brain MAOA ChEMBL. 18834112
Activity (binding) Inhibition of mouse brain MAOB ChEMBL. 18834112
Control (ADMET) = 69 % Effect on Aryl hydrocarbon hydroxylase activity in 3-methylcolanthrene-induced rat liver microsomes at 8x10E-4M ChEMBL. 7097715
Control (ADMET) = 69 % Effect on Aryl hydrocarbon hydroxylase activity in 3-methylcolanthrene-induced rat liver microsomes at 8x10E-4M ChEMBL. 7097715
GI (functional) = 64.66 % Antiproliferative activity against human CCRF-CEM cells at 10'5 M ChEMBL. No reference
GI50 (functional) = 20 uM Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay ChEMBL. 22225635
GI50 (functional) = 51 uM Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay ChEMBL. 22225635
I50 (ADMET) = 970000 M Inhibition of Aryl hydrocarbon hydroxylase in phenobarbitone-treated rats ChEMBL. 7097715
I50 (ADMET) = 1800000 M Inhibition of Aminopyrine N-demethylase in Phenobarbitone-treated rats ChEMBL. 7097715
IC50 (ADMET) = 3.74 Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats. ChEMBL. 7120277
IC50 (ADMET) = 4.01 Inhibition of Aryl hydrocarbon hydroxylase in phenobarbitone-treated rats ChEMBL. 7097715
IC50 (ADMET) = 0.000097 M Inhibition of Aryl hydrocarbon hydroxylase in phenobarbitone-treated rats ChEMBL. 7097715
IC50 (ADMET) = 0.00018 M Inhibition of Aminopyrine N-demethylase in Phenobarbitone-treated rats ChEMBL. 7097715
IC50 (binding) > 200 uM Inhibition of human xanthine oxidase ChEMBL. 17379526
IC50 (binding) > 200 uM Inhibition of human xanthine oxidase ChEMBL. 17379526
Ks (ADMET) = 0.000062 M Interaction with cytochrome P450 in Phenobarbitone-induced rat hepatic microsomes ChEMBL. 7097715
Ks (ADMET) = 0.000062 M Interaction with cytochrome P450 in Phenobarbitone-induced rat hepatic microsomes ChEMBL. 7097715
Ks (ADMET) = 0.00032 M Interaction with cytochrome P450 in 3-methylcholanthrene-induced rat hepatic microsomes ChEMBL. 7097715
Ks (ADMET) = 0.00032 M Interaction with cytochrome P450 in 3-methylcholanthrene-induced rat hepatic microsomes ChEMBL. 7097715
logP (ADMET) = 2.35 Partition coefficient (logP) ChEMBL. 7120277
logP (ADMET) = 2.35 Partition coefficient (logP) ChEMBL. 7097715
pI50 (ADMET) = 3.74 Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats. ChEMBL. 7120277
pI50 (ADMET) = 4.01 Inhibition of Aryl hydrocarbon hydroxylase in phenobarbitone-treated rats ChEMBL. 7097715

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

4 literature references were collected for this gene.

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